Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Description | Value | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 | ||||
rCO | 1.145 | 2 | 7 | 1976Hellwege(II/7) | average of equitorial and axial |
Bond Type | Count |
---|---|
C-Fe | 5 |
C#O | 5 |
Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Fe1 | 0.0000 | 0.0000 | 0.0000 |
C2 | 0.0000 | 0.0000 | 1.8240 |
C3 | 0.0000 | 1.8240 | 0.0000 |
C4 | 1.5796 | -0.9120 | 0.0000 |
C5 | -1.5796 | -0.9120 | 0.0000 |
C6 | 0.0000 | 0.0000 | -1.8240 |
O7 | 0.0000 | 0.0000 | 2.9690 |
O8 | 0.0000 | 2.9690 | 0.0000 |
O9 | 2.5712 | -1.4845 | 0.0000 |
O10 | -2.5712 | -1.4845 | 0.0000 |
O11 | 0.0000 | 0.0000 | -2.9690 |
Fe1 | C2 | C3 | C4 | C5 | C6 | O7 | O8 | O9 | O10 | O11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
Fe1 | 1.8240 | 1.8240 | 1.8240 | 1.8240 | 1.8240 | 2.9690 | 2.9690 | 2.9690 | 2.9690 | 2.9690 | |
C2 | 1.8240 | 2.5795 | 2.5795 | 2.5795 | 3.6480 | 1.1450 | 3.4845 | 3.4845 | 3.4845 | 4.7930 | |
C3 | 1.8240 | 2.5795 | 3.1593 | 3.1593 | 2.5795 | 3.4845 | 1.1450 | 4.1902 | 4.1902 | 3.4845 | |
C4 | 1.8240 | 2.5795 | 3.1593 | 3.1593 | 2.5795 | 3.4845 | 4.1902 | 1.1450 | 4.1902 | 3.4845 | |
C5 | 1.8240 | 2.5795 | 3.1593 | 3.1593 | 2.5795 | 3.4845 | 4.1902 | 4.1902 | 1.1450 | 3.4845 | |
C6 | 1.8240 | 3.6480 | 2.5795 | 2.5795 | 2.5795 | 4.7930 | 3.4845 | 3.4845 | 3.4845 | 1.1450 | |
O7 | 2.9690 | 1.1450 | 3.4845 | 3.4845 | 3.4845 | 4.7930 | 4.1988 | 4.1988 | 4.1988 | 5.9380 | |
O8 | 2.9690 | 3.4845 | 1.1450 | 4.1902 | 4.1902 | 3.4845 | 4.1988 | 5.1425 | 5.1425 | 4.1988 | |
O9 | 2.9690 | 3.4845 | 4.1902 | 1.1450 | 4.1902 | 3.4845 | 4.1988 | 5.1425 | 5.1425 | 4.1988 | |
O10 | 2.9690 | 3.4845 | 4.1902 | 4.1902 | 1.1450 | 3.4845 | 4.1988 | 5.1425 | 5.1425 | 4.1988 | |
O11 | 2.9690 | 4.7930 | 3.4845 | 3.4845 | 3.4845 | 1.1450 | 5.9380 | 4.1988 | 4.1988 | 4.1988 |
squib | reference | DOI |
---|---|---|
1976Hellwege(II/7) | Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976. |
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